#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'Cs2Sn0.25Te0.75I6' _cell_length_a 11.68567 _cell_length_b 11.68567 _cell_length_c 11.68567 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_Int_Tables_number 225 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z' 'x, y, -z' '-x, y, -z' 'x, -y, z' 'x, -y, -z' '-x, y, z' 'z, x, y' '-z, -x, -y' 'z, -x, -y' '-z, x, y' '-z, -x, y' 'z, x, -y' '-z, x, -y' 'z, -x, y' 'y, z, x' '-y, -z, -x' '-y, z, -x' 'y, -z, x' 'y, -z, -x' '-y, z, x' '-y, -z, x' 'y, z, -x' 'y, x, -z' '-y, -x, z' '-y, -x, -z' 'y, x, z' 'y, -x, z' '-y, x, -z' '-y, x, z' 'y, -x, -z' 'x, z, -y' '-x, -z, y' '-x, z, y' 'x, -z, -y' '-x, -z, -y' 'x, z, y' 'x, -z, y' '-x, z, -y' 'z, y, -x' '-z, -y, x' 'z, -y, x' '-z, y, -x' '-z, y, x' 'z, -y, -x' '-z, -y, -x' 'z, y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -y+1/2, -z+1/2' '-x, y+1/2, z+1/2' 'z, x+1/2, y+1/2' '-z, -x+1/2, -y+1/2' 'z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' '-z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-y, -z+1/2, -x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, -z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' 'y, -x+1/2, -z+1/2' 'x, z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' '-x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, -z+1/2, y+1/2' '-x, z+1/2, -y+1/2' 'z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' 'z, -y+1/2, -x+1/2' '-z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y, z+1/2' 'z+1/2, x, y+1/2' '-z+1/2, -x, -y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' '-z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, -z, -x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, z, y+1/2' 'x+1/2, -z, -y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, -z, y+1/2' '-x+1/2, z, -y+1/2' 'z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, z' 'z+1/2, x+1/2, y' '-z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' '-z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' '-z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, -x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, -z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -x+1/2, -z' 'y+1/2, x+1/2, z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' 'y+1/2, -x+1/2, -z' 'x+1/2, z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z+1/2, y' 'x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, -z+1/2, y' '-x+1/2, z+1/2, -y' 'z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' 'z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cs 1.0 0.250000 0.250000 0.250000 Uiso 0.043400 Cs Sn 0.2495 0.000000 0.000000 0.000000 Uiso 0.029000 Sn Te 0.7505 0.000000 0.000000 0.000000 Uiso 0.029000 Te I 1.0 0.249160 0.000000 0.000000 Uiso 0.038833 I loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cs 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Sn 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Te 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 I 0.02250 0.04700 0.04700 0.00000 0.00000 0.00000